1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate

C21H20O4 — CID 19032312

IUPAC1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate
SMILESCCC(OC(C)=O)c1cc(C)c2c(c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H20O4/c1-5-17(25-13(4)22)16-10-11(2)18-19(12(16)3)21(24)15-9-7-6-8-14(15)20(18)23/h6-10,17H,5H2,1-4H3
InChIKeyAJEJGIAHMPYQOH-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.09
Rot. Bonds3

About 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate

1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate (PubChem CID 19032312) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate.

Molecular Properties

Compound Name1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate
PubChem CID19032312
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate
SMILESCCC(OC(C)=O)c1cc(C)c2c(c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H20O4/c1-5-17(25-13(4)22)16-10-11(2)18-19(12(16)3)21(24)15-9-7-6-8-14(15)20(18)23/h6-10,17H,5H2,1-4H3
InChIKeyAJEJGIAHMPYQOH-UHFFFAOYSA-N
XLogP4.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate?
The IUPAC name of 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate (CID 19032312) is 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate.
What is the SMILES notation for 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate?
The canonical SMILES for 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate is CCC(OC(C)=O)c1cc(C)c2c(c1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate?
The InChIKey is AJEJGIAHMPYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-5-17(25-13(4)22)16-10-11(2)18-19(12(16)3)21(24)15-9-7-6-8-14(15)20(18)23/h6-10,17H,5H2,1-4H3.
What are the key properties of 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate?
1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate has a molecular weight of 336.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate is sourced from PubChem (CID 19032312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).